Ontology highlight
ABSTRACT:
SUBMITTER: Durrant JD
PROVIDER: S-EPMC3206965 | biostudies-literature | 2011 Oct
REPOSITORIES: biostudies-literature
Journal of chemical information and modeling 20111005 10
We present a novel algorithm called CrystalDock that analyzes a molecular pocket of interest and identifies potential binding fragments. The program first identifies groups of pocket-lining receptor residues (i.e., microenvironments) and then searches for geometrically similar microenvironments present in publically available databases of ligand-bound experimental structures. Germane fragments from the crystallographic or NMR ligands are subsequently placed within the novel binding pocket. These ...[more]